ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate

C31H33BrN4O9 — CID 126004827

IUPACethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1Br
InChIInChI=1S/C31H33BrN4O9/c1-2-43-28(39)19-44-27-13-10-22(14-24(27)32)16-33-36-30(41)25(15-20-8-11-23(38)12-9-20)34-29(40)26(17-37)35-31(42)45-18-21-6-4-3-5-7-21/h3-14,16,25-26,37-38H,2,15,17-19H2,1H3,(H,34,40)(H,35,42)(H,36,41)/b33-16-/t25-,26-/m0/s1
InChIKeyKTUPFOYWAASKOP-FHMWFMFUSA-N
MW685.53 g/mol
LogP2.56
Rot. Bonds15

About ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126004827) has the molecular formula C31H33BrN4O9 and a molecular weight of 685.53 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126004827
Molecular FormulaC31H33BrN4O9
Molecular Weight685.53 g/mol
Exact Mass684.14
IUPAC Nameethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1Br
InChIInChI=1S/C31H33BrN4O9/c1-2-43-28(39)19-44-27-13-10-22(14-24(27)32)16-33-36-30(41)25(15-20-8-11-23(38)12-9-20)34-29(40)26(17-37)35-31(42)45-18-21-6-4-3-5-7-21/h3-14,16,25-26,37-38H,2,15,17-19H2,1H3,(H,34,40)(H,35,42)(H,36,41)/b33-16-/t25-,26-/m0/s1
InChIKeyKTUPFOYWAASKOP-FHMWFMFUSA-N
XLogP2.56
TPSA184.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.53
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126006475
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120943
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 137120713
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126005396
ethyl N-[(2R)-1-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137152069
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126008430
benzyl N-[(2S)-3-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(2Z)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126006025
benzyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126003867
ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
CID 15513883
2-[2-bromo-4-[(Z)-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126003511
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126007067
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126004827) is ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)OCc2ccccc2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is KTUPFOYWAASKOP-FHMWFMFUSA-N. The full InChI is InChI=1S/C31H33BrN4O9/c1-2-43-28(39)19-44-27-13-10-22(14-24(27)32)16-33-36-30(41)25(15-20-8-11-23(38)12-9-20)34-29(40)26(17-37)35-31(42)45-18-21-6-4-3-5-7-21/h3-14,16,25-26,37-38H,2,15,17-19H2,1H3,(H,34,40)(H,35,42)(H,36,41)/b33-16-/t25-,26-/m0/s1.
What are the key properties of ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 685.53 g/mol, XLogP of 2.56, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(Z)-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126004827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).